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PUBCHEM-ZINC02029346

 MMsINC code: MMs02858497
Type: Neutral
Formula: C12H22O4
SMILES:   OC(=O)C(CCCCCCC(C(O)=O)C)C
InChI:   InChI=1/C12H22O4/c1-9(11(13)14)7-5-3-4-6-8-10(2)12(15)16/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t9-,10+

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Potential Energy
Epot(MMFF94)=6.1702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -2.21402  SlogP: 2.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310632  Sterimol/B1: 2.16699  Sterimol/B2: 2.64116  Sterimol/B3: 3.22715
  Sterimol/B4: 5.03272  Sterimol/L: 17.6547 
 
 Surface and Volume Properties
  Accessible surface: 504.406  Positive charged surface: 356.511  Negative charged surface: 147.895  Volume: 240.375
  Hydrophobic surface: 283.149  Hydrophilic surface: 221.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02858498
PUBCHEM-ZINC02029346